On Thu, Sep 13, 2018, 龚乾坤 wrote:
>
> I have used MMPBSA.PY to calculate entropy...
>
> In my simulation, the temperture is 300K, why the calculation
> temperature is 298.15K? And how to compute entropy under 300K?
298.15K corresponds to a "standard" temperature. I think(?) you would
have to modify the code to use a different value. Please note that the
difference in entropy contributions to binding between 300 and 298 is
far smaller than the many other limitations in obtaining this estimate.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Sep 13 2018 - 05:00:02 PDT
